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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -597.472352 |
| Energy at 298.15K | |
| HF Energy | -597.230304 |
| Nuclear repulsion energy | 89.299635 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3261 | 3261 | ||||
| 2 | A | 1317 | 1317 | ||||
| 3 | A | 1102 | 1102 | ||||
| 4 | A | 868 | 868 | ||||
| 5 | A | 714 | 714 | ||||
| 6 | A | 369 | 369 |
| A | B | C |
|---|---|---|
| 1.77210 | 0.17850 | 0.16328 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.575 | 0.583 | -0.138 |
| H2 | 0.746 | 1.516 | 0.389 |
| F3 | 1.591 | -0.357 | 0.027 |
| Cl4 | -1.089 | -0.106 | 0.011 |
| C1 | H2 | F3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.0856 | 1.3936 | 1.8067 | H2 | 1.0856 | 2.0862 | 2.4785 | F3 | 1.3936 | 2.0862 | 2.6913 | Cl4 | 1.8067 | 2.4785 | 2.6913 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | F3 | 114.017 | H2 | C1 | Cl4 | 115.682 | |
| F3 | C1 | Cl4 | 113.857 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.153 | |||
| 2 | H | 0.223 | |||
| 3 | F | -0.396 | |||
| 4 | Cl | 0.020 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 66.510 |
|---|---|
| (<r2>)1/2 | 8.155 |